[2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

C28H23Cl2N3O3 — CID 23887561

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H23Cl2N3O3/c29-19-10-11-25(22(30)14-19)32-26(34)17-36-28(35)27-20-8-4-5-9-23(20)31-24-12-13-33(16-21(24)27)15-18-6-2-1-3-7-18/h1-11,14H,12-13,15-17H2,(H,32,34)
InChIKeyFUBMPMMZXVOYFK-UHFFFAOYSA-N
MW520.42 g/mol
LogP5.90
Rot. Bonds6

About [2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate

[2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (PubChem CID 23887561) has the molecular formula C28H23Cl2N3O3 and a molecular weight of 520.42 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
PubChem CID23887561
Molecular FormulaC28H23Cl2N3O3
Molecular Weight520.42 g/mol
Exact Mass519.11
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H23Cl2N3O3/c29-19-10-11-25(22(30)14-19)32-26(34)17-36-28(35)27-20-8-4-5-9-23(20)31-24-12-13-33(16-21(24)27)15-18-6-2-1-3-7-18/h1-11,14H,12-13,15-17H2,(H,32,34)
InChIKeyFUBMPMMZXVOYFK-UHFFFAOYSA-N
XLogP5.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999332
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915712
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23993274
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23971488
[2-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23802767
[2-oxo-2-(4-phenylphenyl)ethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 19057318
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23940115
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839820
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23991922
[2-(benzylamino)-2-oxoethyl] 2-propyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23773653
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23962126
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789135

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate (CID 23887561) is [2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
The InChIKey is FUBMPMMZXVOYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N3O3/c29-19-10-11-25(22(30)14-19)32-26(34)17-36-28(35)27-20-8-4-5-9-23(20)31-24-12-13-33(16-21(24)27)15-18-6-2-1-3-7-18/h1-11,14H,12-13,15-17H2,(H,32,34).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate?
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate has a molecular weight of 520.42 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate is sourced from PubChem (CID 23887561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).